3-[4-[4-(3-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid

C22H17N3O3 — CID 156834089

IUPAC3-[4-[4-(3-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
SMILESCOc1cccc(-c2ccc(-c3cn(-c4cccc(C(=O)O)c4)nn3)cc2)c1
InChIInChI=1S/C22H17N3O3/c1-28-20-7-3-4-17(13-20)15-8-10-16(11-9-15)21-14-25(24-23-21)19-6-2-5-18(12-19)22(26)27/h2-14H,1H3,(H,26,27)
InChIKeyMYIPAVVWHTZGEY-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.31
Rot. Bonds5

About 3-[4-[4-(3-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid

3-[4-[4-(3-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 156834089) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-[4-[4-(3-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-(3-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
PubChem CID156834089
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name3-[4-[4-(3-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
SMILESCOc1cccc(-c2ccc(-c3cn(-c4cccc(C(=O)O)c4)nn3)cc2)c1
InChIInChI=1S/C22H17N3O3/c1-28-20-7-3-4-17(13-20)15-8-10-16(11-9-15)21-14-25(24-23-21)19-6-2-5-18(12-19)22(26)27/h2-14H,1H3,(H,26,27)
InChIKeyMYIPAVVWHTZGEY-UHFFFAOYSA-N
XLogP4.31
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[4-(3-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid (CID 156834089) is 3-[4-[4-(3-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[4-(3-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[4-(3-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid is COc1cccc(-c2ccc(-c3cn(-c4cccc(C(=O)O)c4)nn3)cc2)c1.
What is the InChIKey of 3-[4-[4-(3-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is MYIPAVVWHTZGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-28-20-7-3-4-17(13-20)15-8-10-16(11-9-15)21-14-25(24-23-21)19-6-2-5-18(12-19)22(26)27/h2-14H,1H3,(H,26,27).
What are the key properties of 3-[4-[4-(3-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
3-[4-[4-(3-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 371.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 156834089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).